3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol

C12H19N5O3 — CID 102846688

IUPAC3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1ncnc(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-13-11-10(17(19)20)12(15-8-14-11)16(6-3-7-18)9-4-2-5-9/h8-9,18H,2-7H2,1H3,(H,13,14,15)
InChIKeySOYSNMWILOPYSU-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.17
Rot. Bonds7

About 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol

3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol (PubChem CID 102846688) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
PubChem CID102846688
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1ncnc(N(CCCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-13-11-10(17(19)20)12(15-8-14-11)16(6-3-7-18)9-4-2-5-9/h8-9,18H,2-7H2,1H3,(H,13,14,15)
InChIKeySOYSNMWILOPYSU-UHFFFAOYSA-N
XLogP1.17
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 102875668
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650
4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 80782217
2-[cyclohexyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80810290
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 112726545
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
3-[(6-amino-5-ethylpyrimidin-4-yl)-cyclobutylamino]propan-1-ol
CID 102875507
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292
3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
CID 102868572
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80789522

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol (CID 102846688) is 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol is CNc1ncnc(N(CCCO)C2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is SOYSNMWILOPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-13-11-10(17(19)20)12(15-8-14-11)16(6-3-7-18)9-4-2-5-9/h8-9,18H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol?
3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 281.32 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 102846688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).